ChemSpider 2D Image | (1S,2R,3S,4S,5S,7S,9S,12S,13R,14R,15R,16S,17R)-2,3,4,7-Tetrahydroxy-9,11-dimethyl-15-{[(2E)-2-methyl-2-butenoyl]oxy}-19-methylene-11-azahexacyclo[12.3.2.0~1,13~.0~4,9~.0~5,12~.0~5,17~]nonadec-16-yl (2 E)-4-hydroxy-2-methyl-2-butenoate | C31H43NO9

(1S,2R,3S,4S,5S,7S,9S,12S,13R,14R,15R,16S,17R)-2,3,4,7-Tetrahydroxy-9,11-dimethyl-15-{[(2E)-2-methyl-2-butenoyl]oxy}-19-methylene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadec-16-yl (2 E)-4-hydroxy-2-methyl-2-butenoate

  • Molecular FormulaC31H43NO9
  • Average mass573.674 Da
  • Monoisotopic mass573.293762 Da
  • ChemSpider ID23327447

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,2R,3S,4S,5S,7S,9S,12S,13R,14R,15R,16S,17R)-2,3,4,7-Tetrahydroxy-9,11-dimethyl-15-{[(2E)-2-methyl-2-butenoyl]oxy}-19-methylen-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadec-16-yl-(2E
 )-4-hydroxy-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(1S,2R,3S,4S,5S,7S,9S,12S,13R,14R,15R,16S,17R)-2,3,4,7-Tetrahydroxy-9,11-dimethyl-15-{[(2E)-2-methyl-2-butenoyl]oxy}-19-methylene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadec-16-yl (2
 E)-4-hydroxy-2-methyl-2-butenoate [ACD/IUPAC Name]
(2E)-4-Hydroxy-2-méthyl-2-buténoate de (1S,2R,3S,4S,5S,7S,9S,12S,13R,14R,15R,16S,17R)-2,3,4,7-tétrahydroxy-9,11-diméthyl-15-{[(2E)-2-méthyl-2-butenoyl]oxy}-19-méthylène-11-azahexacyclo[12.3.2.01,13. 04,9.05,12.05,17]nonadéc-16-yle [French] [ACD/IUPAC Name]
(1S,2R,3S,4S,5S,7S,9S,12S,13R,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-{[(2E)-2-methylbut-2-enoyl]oxy}-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadec-16-yl (2E)-4-hydroxy-2-methylbut-2-enoate (non-preferred name)
4',7β-dihydroxyanopterine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509390/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 716.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.6±6.0 kJ/mol
Flash Point: 387.2±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 147.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 33.70
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 14.92
ACD/KOC (pH 7.4): 235.47
Polar Surface Area: 157 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 409.3±5.0 cm3

Click to predict properties on the Chemicalize site


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